element(s): ['Sr'] AFLOW prototype label: A_tI8_140_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1402', '0.8704823', '0.66977491'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Sr'] representative atom coordinates = [[0.66977491 0.16977491 0. ]] spacegroup = 140 cell = [[8.1402, 0, 0], [0, 8.1402, 0], [0, 0, 7.0859]] ========================================= Step Time Energy fmax BFGS: 0 05:14:09 -11.330869 0.453751 BFGS: 1 05:14:09 -11.340980 0.447049 BFGS: 2 05:14:09 -11.404378 0.397885 BFGS: 3 05:14:09 -11.446525 0.352805 BFGS: 4 05:14:10 -11.472557 0.348662 BFGS: 5 05:14:10 -11.487081 0.307915 BFGS: 6 05:14:10 -11.492725 0.267205 BFGS: 7 05:14:10 -11.495081 0.246183 BFGS: 8 05:14:10 -11.501886 0.188772 BFGS: 9 05:14:10 -11.509927 0.146064 BFGS: 10 05:14:10 -11.517333 0.094132 BFGS: 11 05:14:10 -11.524579 0.074054 BFGS: 12 05:14:10 -11.527363 0.048481 BFGS: 13 05:14:10 -11.527718 0.040017 BFGS: 14 05:14:10 -11.527847 0.036072 BFGS: 15 05:14:11 -11.527946 0.033676 BFGS: 16 05:14:11 -11.528268 0.038212 BFGS: 17 05:14:11 -11.527648 0.076672 BFGS: 18 05:14:11 -11.529251 0.034488 BFGS: 19 05:14:11 -11.529620 0.022896 BFGS: 20 05:14:11 -11.530348 0.010332 BFGS: 21 05:14:11 -11.530588 0.014707 BFGS: 22 05:14:11 -11.530494 0.018851 BFGS: 23 05:14:12 -11.530754 0.000124 BFGS: 24 05:14:12 -11.530754 0.000044 BFGS: 25 05:14:12 -11.530754 0.000009 BFGS: 26 05:14:12 -11.530754 0.000002 BFGS: 27 05:14:12 -11.530754 0.000000 BFGS: 28 05:14:12 -11.530754 0.000000 Minimization converged after 28 steps. Maximum force component: 1.2247548938326762e-09 eV/Angstrom Maximum stress component: 3.826788350643833e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sr', 'Sr', 'Sr', 'Sr', 'Sr', 'Sr', 'Sr', 'Sr'] basis = [[6.79590758e-01 1.79590758e-01 0.00000000e+00] [3.20409242e-01 8.20409242e-01 2.05107761e-34] [8.20409242e-01 6.79590758e-01 4.10215522e-34] [1.79590758e-01 3.20409242e-01 0.00000000e+00] [3.20409242e-01 1.79590758e-01 5.00000000e-01] [6.79590758e-01 8.20409242e-01 5.00000000e-01] [1.79590758e-01 6.79590758e-01 5.00000000e-01] [8.20409242e-01 3.20409242e-01 5.00000000e-01]] cellpar = Cell([[8.122749235462672, -8.515906750616525e-37, -3.3811674366101305e-32], [-1.795988510954449e-36, 8.122749235462672, -1.1603067559459217e-17], [8.182730726911142e-32, -1.0091031329455141e-17, 7.5118754489865225]]) forces = [[-1.22475489e-09 -1.22475489e-09 1.74954334e-27] [ 1.22475489e-09 1.22475489e-09 -1.74952019e-27] [ 1.22475489e-09 -1.22475489e-09 1.74952019e-27] [-1.22475489e-09 1.22475489e-09 -1.74953176e-27] [ 1.22475489e-09 -1.22475489e-09 1.74952019e-27] [-1.22475489e-09 1.22475489e-09 -1.74954334e-27] [-1.22475489e-09 -1.22475489e-09 1.74953176e-27] [ 1.22475489e-09 1.22475489e-09 -1.74952019e-27]] stress = [ 3.82678835e-11 3.82678835e-11 3.68125908e-11 1.31983319e-27 -7.38995021e-44 -4.93710287e-60] energy per atom = -1.4413442566521926 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0